4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 356627
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-19(2,3)17-7-10-23(21-17)20(18(25)26)8-11-22(12-9-20)14-15-5-4-6-16(24)13-15/h4-7,10,13,24H,8-9,11-12,14H2,1-3H3,(H,25,26)
• InChIKey: CAYIXMNBZLSVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3-hydroxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3999648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7546405
• LogD (pH = 7.4): 0.7204575
• Log P: 0.7555619
• 摩尔折射率: 111.4243 cm^3
• 极化性: 38.818214 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.74
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5